tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate

C25H29ClFNO4 — CID 145283114

IUPACtert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCc1cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFNO4/c1-15-13-18(14-20(27)21(15)23(30)16-5-7-19(26)8-6-16)22(29)17-9-11-28(12-10-17)24(31)32-25(2,3)4/h5-8,13-14,17,22,29H,9-12H2,1-4H3
InChIKeyHZNSSUGOLGQPTQ-UHFFFAOYSA-N
MW461.96 g/mol
LogP5.70
Rot. Bonds4

About tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 145283114) has the molecular formula C25H29ClFNO4 and a molecular weight of 461.96 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID145283114
Molecular FormulaC25H29ClFNO4
Molecular Weight461.96 g/mol
Exact Mass461.18
IUPAC Nametert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate
SMILESCc1cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClFNO4/c1-15-13-18(14-20(27)21(15)23(30)16-5-7-19(26)8-6-16)22(29)17-9-11-28(12-10-17)24(31)32-25(2,3)4/h5-8,13-14,17,22,29H,9-12H2,1-4H3
InChIKeyHZNSSUGOLGQPTQ-UHFFFAOYSA-N
XLogP5.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2,5-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 69344572
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(R)-amino-(4-fluorophenyl)methyl]piperidine-1-carboxylate
CID 95503611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate (CID 145283114) is tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate is Cc1cc(C(O)C2CCN(C(=O)OC(C)(C)C)CC2)cc(F)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is HZNSSUGOLGQPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO4/c1-15-13-18(14-20(27)21(15)23(30)16-5-7-19(26)8-6-16)22(29)17-9-11-28(12-10-17)24(31)32-25(2,3)4/h5-8,13-14,17,22,29H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 461.96 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-chlorobenzoyl)-3-fluoro-5-methylphenyl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 145283114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).